srmnitc
Research associate in Materials Science at Max Planck Institut for Sustainable Materials with a strong interest in Python and C++.
@eisenforschungGermany
Pinned Repositories
calphy
A Python library and command line interface for automated free energy calculations
lammps-user-pace
pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
atomRDF
atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
pyscal
Python library written in C++ for calculation of local atomic structural environment
pyscal3
More efficient and faster version of pyscal
calphy-feedstock
A conda-smithy repository for calphy.
compositionspace-feedstock
A conda-smithy repository for compositionspace.
Eam_potential_generator
A code to generate EAM potential table for use in lammps.
pyscal-webpage
Examples for pyscal local atomic environment calculator
srmnitc's Repositories
srmnitc/pyscal-webpage
Examples for pyscal local atomic environment calculator
srmnitc/mdanalysis-example
Basic examples for MDAnalysis code
srmnitc/pyscal_boo_test
A repo which shows calculation BOO values using pyscal
srmnitc/calphy-publication-examples
Repository containing examples shown in the calphy paper
srmnitc/awesome-jupyter-lab
A binder-friendly awesome jupyter lab configuration
srmnitc/computing_with_dask
Repository for group meeting presentation on 16 Feb 2021
srmnitc/cv
A LaTeX template for academic CVs
srmnitc/dask-video-tutorial-2020
Dask tutorial material for video tutorial series
srmnitc/disk-objectstore
An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server
srmnitc/FluidFreeEnergyforLAMMPS
Fluid-phase Free-energy Calculation package for LAMMPS
srmnitc/FreeEnergyLAMMPS
Examples demonstrating how to reproduce the results in the paper.
srmnitc/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
srmnitc/JuliaNRW21
srmnitc/lammps-calphy
LAMMPS pair styles for use with calphy
srmnitc/lammps-tutorials
LAMMPS tutorials for Beginners
srmnitc/lammps-user-pace
srmnitc/learning_tensorflow
A collection of jupyter notebooks where I experiment with the tensorflow API
srmnitc/machine-learning-for-physicists
Code for "Machine Learning for Physicists 2020" lecture series
srmnitc/melting-pyscal
Extend the melting point simulation protocol to use pyscal for structure analysis.
srmnitc/potentials-workshop-2021
Workshop - workflows for atomistic simulation (10-12 March 2021)
srmnitc/public-apis
A collective list of free APIs
srmnitc/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
srmnitc/pyLabFEA
Python Laboratory for Finite Element Analysis
srmnitc/pymolsim
srmnitc/python_lesson
Python notebooks
srmnitc/quantum-mechanics
A collection of jupyter notebooks for quantum mechanics tutorials.
srmnitc/RaspberryPi-Bird-Image-Recognition
Image Recognition using Raspberry Pi and AWS Rekognition
srmnitc/README.md
srmnitc/stillinger-weber-space
An attempt at mapping the space spanned by Stillinger-Weber potential
srmnitc/structural_analysis_ADIS_2020
Structural analysis using pyiron and pyscal